[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride

C49H64ClN3O8 — CID 18770428

IUPAC[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(-c2cc(C(=O)N3CCC(CC(CC4CCN(C(=O)c5ccc(C)c(-c6cc(OC)c(OC)c(OC)c6)c5)CC4)N(C)C)CC3)ccc2C)cc(OC)c1OC.Cl
InChIInChI=1S/C49H63N3O8.ClH/c1-31-11-13-35(25-40(31)37-27-42(55-5)46(59-9)43(28-37)56-6)48(53)51-19-15-33(16-20-51)23-39(50(3)4)24-34-17-21-52(22-18-34)49(54)36-14-12-32(2)41(26-36)38-29-44(57-7)47(60-10)45(30-38)58-8;/h11-14,25-30,33-34,39H,15-24H2,1-10H3;1H
InChIKeyQIUXAUPFZCWDFT-UHFFFAOYSA-N
MW858.52 g/mol
LogP9.23
Rot. Bonds15

About [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride

[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride (PubChem CID 18770428) has the molecular formula C49H64ClN3O8 and a molecular weight of 858.52 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride
PubChem CID18770428
Molecular FormulaC49H64ClN3O8
Molecular Weight858.52 g/mol
Exact Mass857.44
IUPAC Name[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(-c2cc(C(=O)N3CCC(CC(CC4CCN(C(=O)c5ccc(C)c(-c6cc(OC)c(OC)c(OC)c6)c5)CC4)N(C)C)CC3)ccc2C)cc(OC)c1OC.Cl
InChIInChI=1S/C49H63N3O8.ClH/c1-31-11-13-35(25-40(31)37-27-42(55-5)46(59-9)43(28-37)56-6)48(53)51-19-15-33(16-20-51)23-39(50(3)4)24-34-17-21-52(22-18-34)49(54)36-14-12-32(2)41(26-36)38-29-44(57-7)47(60-10)45(30-38)58-8;/h11-14,25-30,33-34,39H,15-24H2,1-10H3;1H
InChIKeyQIUXAUPFZCWDFT-UHFFFAOYSA-N
XLogP9.23
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.52
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 142647399
[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 110289562
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 80550753
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
[4-(diethylamino)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 142332387
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
4-(dimethylamino)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]benzamide
CID 108557899
(3,4-dimethylphenyl)-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]methanone
CID 113079974
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride (CID 18770428) is [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride is COc1cc(-c2cc(C(=O)N3CCC(CC(CC4CCN(C(=O)c5ccc(C)c(-c6cc(OC)c(OC)c(OC)c6)c5)CC4)N(C)C)CC3)ccc2C)cc(OC)c1OC.Cl.
What is the InChIKey of [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride?
The InChIKey is QIUXAUPFZCWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N3O8.ClH/c1-31-11-13-35(25-40(31)37-27-42(55-5)46(59-9)43(28-37)56-6)48(53)51-19-15-33(16-20-51)23-39(50(3)4)24-34-17-21-52(22-18-34)49(54)36-14-12-32(2)41(26-36)38-29-44(57-7)47(60-10)45(30-38)58-8;/h11-14,25-30,33-34,39H,15-24H2,1-10H3;1H.
What are the key properties of [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride?
[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride has a molecular weight of 858.52 g/mol, XLogP of 9.23, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 18770428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).